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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:03:05 2020
Host name : nazare087.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.37757565 Isotope 1
3 : 0.00000000 0.00000000 -1.02242435 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0224243504
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.812233 0.000000 1.000000 0.000000
IC 2.812233 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179707.34 MHz ( 5.994392 cm-1)
@ Nuclear repulsion energy : 19.285714285714 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.33090780 0.84108367 2.80555312
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.49 seconds
Total CPU time used in HERMIT: 4.81 seconds
Total wall time used in HERMIT: 1.22 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.387653 -3.002328 -1.323346 -0.491191 -0.179077
-0.105605
Huckel EWMO eigenvalues for symmetry : 2
-0.746151 -0.113849
Huckel EWMO eigenvalues for symmetry : 3
-0.746151 -0.113849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:03:06 2020
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.21 seconds
WALL time used in FORMSUP is 0.63 seconds
@ 1 -105.118247905 4.20D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.923000
@ MULPOP Li 0.88; F -0.88;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.639757484 8.66D-01 -5.22D-01 4 1 1 0
Virial theorem: -V/T = 1.955475
@ MULPOP Li 0.28; F -0.28;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.717447451 3.53D-01 -7.77D-02 4 1 1 0
Virial theorem: -V/T = 1.952347
@ MULPOP Li 0.11; F -0.11;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.742558084 2.33D-01 -2.51D-02 4 1 1 0
Virial theorem: -V/T = 1.959650
@ MULPOP Li 0.00; F -0.00;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.752536301 1.16D-01 -9.98D-03 4 1 1 0
Virial theorem: -V/T = 1.959127
@ MULPOP Li -0.04; F 0.04;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -105.758156759 4.58D-02 -5.62D-03 4 1 1 0
Virial theorem: -V/T = 1.960509
@ MULPOP Li -0.11; F 0.11;
-----------------------------------------------------------------------------
@ 7 -105.758551357 9.33D-03 -3.95D-04 4 1 1 0
Virial theorem: -V/T = 1.960223
@ MULPOP Li -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 8 -105.758579999 4.12D-03 -2.86D-05 4 1 1 0
Virial theorem: -V/T = 1.960378
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 9 -105.758582711 4.76D-04 -2.71D-06 4 1 1 0
Virial theorem: -V/T = 1.960350
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 10 -105.758582779 6.01D-05 -6.84D-08 4 1 1 0
Virial theorem: -V/T = 1.960349
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 11 -105.758582780 1.21D-05 -1.34D-09 4 1 1 0
Virial theorem: -V/T = 1.960350
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 12 -105.758582780 1.51D-06 -1.65D-11 4 1 1 0
Virial theorem: -V/T = 1.960349
@ MULPOP Li -0.13; F 0.13;
-----------------------------------------------------------------------------
@ 13 -105.758582780 3.40D-07 -5.68D-13 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -105.758582780282 3.40D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.26842937 -2.87375208 -1.35300794 -0.33390853 0.02067742
0.03924412 0.08677258 0.13585516 0.17585534 0.18344022
0.22397447 0.34362114 0.43558995 0.46165474 0.48221577
0.49769664 0.56574603 0.72937183 0.88461269 0.98381462
1.00238182 1.13161252 1.20033209 1.27125973
2 B1 -0.75905642 0.03629115 0.13316187 0.18395427 0.35212204
0.46783457 0.50310343 0.52280923 0.73483206 0.99713896
1.18144979 1.26839663 1.29880689 1.37300345 1.39161896
1.77475090 2.17324577 2.66225429 3.66225784 4.05264682
4.77009993
3 B2 -0.75905642 0.03629115 0.13316187 0.18395427 0.35212204
0.46783457 0.50310343 0.52280923 0.73483206 0.99713896
1.18144979 1.26839663 1.29880689 1.37300345 1.39161896
1.77475090 2.17324577 2.66225429 3.66225784 4.05264682
4.77009993
4 A2 0.17585534 0.48221577 0.49769664 1.00238182 1.20033209
1.27125973 1.33908882 1.96295242 2.60177702 4.86372853
6.06935908 11.76023570 11.91464079 15.13903180 15.48146071
31.88416003
E(LUMO) : 0.02067742 au (symmetry 1)
- E(HOMO) : -0.33390853 au (symmetry 1)
------------------------------------------
gap : 0.35458595 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.901 1.057
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.758582780282
@ Nuclear repulsion: 19.285714285714
@ Electronic energy: -125.044297065996
@ Final gradient norm: 0.000000340169
Date and time (Linux) : Wed Jan 22 21:03:07 2020
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0019 -1.0199 0.1675 0.0860 -0.0281 0.0178 0.0036
2 Li :s -0.0027 -0.2394 -0.3603 0.6868 -0.1739 0.0246 0.2408
3 Li :s -0.0032 -0.3855 -0.1153 -0.1697 -19.5377 9.0751 -41.6709
4 Li :s -0.0035 -0.3108 -0.0789 0.3819 34.4486 -24.0029 70.4740
5 Li :s 0.0001 0.0098 0.0024 -0.0293 -4.3967 2.4754 -6.2117
6 Li :pz -0.0001 -0.1581 -0.0942 0.4100 -0.0392 -0.0017 0.0445
7 Li :pz -0.0018 0.2881 0.1276 -0.0938 -0.0651 -3.0648 -0.8273
8 Li :pz -0.0001 0.0065 0.0025 -0.0348 -0.1638 -1.1443 -1.0324
9 Li :pz 0.0000 -0.0012 -0.0006 0.0035 0.4342 1.4466 0.6026
10 Li :dxx 0.0003 0.0167 0.0116 -0.0312 0.0223 0.0586 0.0438
11 Li :dyy 0.0003 0.0167 0.0116 -0.0312 0.0223 0.0586 0.0438
12 Li :dzz 0.0002 -0.0038 0.0009 0.0200 0.0019 -0.2670 -0.1145
13 Li :dxx 0.0009 0.0980 0.0234 -0.0220 -0.1457 0.7523 -0.1549
14 Li :dyy 0.0009 0.0980 0.0234 -0.0220 -0.1457 0.7523 -0.1549
15 Li :dzz 0.0008 0.1159 0.0297 -0.0332 -0.1101 1.1540 0.3060
16 Li :dxx 0.0005 0.0488 0.0130 -0.0600 -3.7606 2.7883 -7.7160
17 Li :dyy 0.0005 0.0488 0.0130 -0.0600 -3.7606 2.7883 -7.7160
18 Li :dzz 0.0005 0.0485 0.0112 -0.0950 -3.7287 2.7068 -7.8716
19 Li :fxxz 0.0001 -0.0286 -0.0108 0.0253 -0.0120 0.1571 0.0024
20 Li :fyyz 0.0001 -0.0286 -0.0108 0.0253 -0.0120 0.1571 0.0024
21 Li :fzzz 0.0001 -0.0315 -0.0130 0.0340 -0.0188 0.0994 -0.0179
22 Li :fxxz 0.0001 -0.0206 -0.0108 0.0134 0.0233 0.3355 0.1391
23 Li :fyyz 0.0001 -0.0206 -0.0108 0.0134 0.0233 0.3355 0.1391
24 Li :fzzz 0.0001 -0.0188 -0.0099 0.0046 0.0257 0.3377 0.1341
25 Li :g500 -0.0000 -0.0018 -0.0002 -0.0017 0.0052 -0.0041 0.0131
26 Li :g500 -0.0000 -0.0036 -0.0004 -0.0034 0.0105 -0.0082 0.0261
27 Li :g500 -0.0000 -0.0053 -0.0003 -0.0014 0.0042 -0.0582 -0.0230
28 Li :g500 -0.0000 -0.0018 -0.0002 -0.0017 0.0052 -0.0041 0.0131
29 Li :g500 -0.0000 -0.0053 -0.0003 -0.0014 0.0042 -0.0582 -0.0230
30 Li :g500 -0.0000 -0.0041 -0.0007 0.0012 -0.0022 -0.0591 -0.0394
31 F :s -1.0017 0.0104 0.0064 0.0012 0.0004 0.0029 0.0020
32 F :s -0.0094 -0.3675 -0.8891 0.2574 -0.0099 -0.0084 0.0139
33 F :s -0.0008 -0.0350 -0.0061 0.0224 -0.0128 -0.0461 -0.0387
34 F :s 0.0028 0.1079 -0.0265 -0.0271 -0.0834 0.0559 -0.2499
35 F :s 0.0046 0.3261 -0.0089 -0.2679 0.4337 2.7810 1.7562
36 F :pz 0.0022 0.2506 -0.2377 -0.8898 0.1379 -0.0493 -0.1977
37 F :pz -0.0000 0.0237 0.0035 -0.0386 -0.0229 0.0646 -0.0621
38 F :pz -0.0012 -0.1201 0.0806 0.0512 0.1151 -0.2969 0.2339
39 F :pz -0.0007 -0.1125 0.0269 -0.0556 -0.0285 -0.3637 -0.3333
45 F :dzz 0.0007 -0.0177 0.0048 0.0034 0.0002 -0.0043 -0.0055
46 F :dxx -0.0001 -0.0119 -0.0089 0.0046 -0.0232 -0.0345 -0.0687
47 F :dyy -0.0001 -0.0119 -0.0089 0.0046 -0.0232 -0.0345 -0.0687
48 F :dzz -0.0001 0.0017 -0.0062 -0.0130 -0.0217 -0.0182 -0.0788
52 F :fxxz -0.0000 0.0042 -0.0029 -0.0078 -0.0096 0.0214 -0.0243
53 F :fyyz -0.0000 0.0042 -0.0029 -0.0078 -0.0096 0.0214 -0.0243
54 F :fzzz -0.0000 0.0050 -0.0044 -0.0073 -0.0099 0.0213 -0.0240
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0002 0.0000 0.0569 -0.0291 0.0313 0.1495 -0.2376
2 Li :s -0.0486 0.0000 0.1537 -0.3359 0.2188 0.4330 -0.3120
3 Li :s -20.0478 0.0000 31.4786 -55.5870 -25.9983 -60.6175 -12.0879
4 Li :s 54.3882 -0.0000 -57.6465 83.2490 89.4182 86.1135 26.6218
5 Li :s -3.6203 0.0000 3.6927 -5.0937 -4.1361 -4.1660 -1.2625
6 Li :pz 0.0681 -0.0000 -0.0678 -0.0557 0.0662 -0.0498 -0.0490
7 Li :pz 7.7757 -0.0000 -1.4589 -4.1615 17.8628 -7.4144 3.3643
8 Li :pz 3.1511 0.0000 -0.2184 -1.9220 3.5222 -1.5510 -0.2311
9 Li :pz -1.2929 -0.0000 0.0403 0.6022 -0.8785 0.3839 0.0743
10 Li :dxx -0.1206 -0.4235 0.2590 0.2076 -0.4338 -0.6196 0.1613
11 Li :dyy -0.1206 0.4235 0.2590 0.2076 -0.4338 -0.6196 0.1613
12 Li :dzz 0.5054 -0.0000 -0.5868 -0.7607 1.0378 -0.8642 1.0746
13 Li :dxx -2.1065 1.9097 -0.5376 0.1602 -3.9612 3.5733 0.5086
14 Li :dyy -2.1065 -1.9097 -0.5376 0.1602 -3.9612 3.5733 0.5086
15 Li :dzz -2.1868 0.0000 2.7507 2.9851 -4.3214 2.2695 -3.0121
16 Li :dxx -6.4069 -0.9260 7.2289 -9.4140 -11.5154 -10.8257 -3.6179
17 Li :dyy -6.4069 0.9260 7.2289 -9.4140 -11.5154 -10.8257 -3.6179
18 Li :dzz -6.6921 0.0000 5.7783 -10.2572 -11.7455 -10.3726 -2.8879
19 Li :fxxz -0.4115 -0.0024 0.1022 0.1735 -0.8979 -0.0392 0.4511
20 Li :fyyz -0.4115 0.0024 0.1022 0.1735 -0.8979 -0.0392 0.4511
21 Li :fzzz -0.2616 0.0000 0.0630 0.0568 -0.5698 -0.1000 0.3110
22 Li :fxxz -0.8531 0.0074 0.1222 0.5364 -1.9797 1.1487 -0.8149
23 Li :fyyz -0.8531 -0.0074 0.1222 0.5364 -1.9797 1.1487 -0.8149
24 Li :fzzz -0.8814 0.0000 0.1650 0.6046 -1.9703 0.6603 0.2739
25 Li :g500 0.0268 -0.1453 0.0779 0.0417 0.0086 -0.1659 -0.0725
26 Li :g500 0.0535 0.0000 0.1557 0.0834 0.0172 -0.3318 -0.1449
27 Li :g500 0.1040 -0.1445 -0.0975 -0.1667 0.1601 -0.3751 0.2981
28 Li :g500 0.0268 0.1453 0.0779 0.0417 0.0086 -0.1659 -0.0725
29 Li :g500 0.1040 0.1445 -0.0975 -0.1667 0.1601 -0.3751 0.2981
30 Li :g500 0.0886 -0.0000 -0.1770 -0.2182 0.1783 -0.2466 0.4283
31 F :s -0.0094 -0.0000 -0.0079 -0.0006 -0.0199 0.0279 -0.0253
32 F :s -0.1094 -0.0000 -0.0461 0.0316 0.0665 -0.0039 -0.1332
33 F :s 0.1295 -0.0000 0.0808 -0.0333 0.3112 -0.4513 0.4044
34 F :s -0.2701 -0.0000 0.1371 -0.2613 -0.3499 -1.8789 2.9053
35 F :s -6.9867 0.0000 0.6146 5.1040 -16.2445 13.7151 -12.0488
36 F :pz -0.0284 0.0000 0.0526 0.2459 0.0979 0.0033 -0.0639
37 F :pz -0.1813 -0.0000 0.0311 -0.0647 -0.4053 -0.0733 0.0471
38 F :pz 0.8333 -0.0000 -0.1548 0.2655 1.8261 0.3474 -0.2033
39 F :pz 0.9335 -0.0000 -0.2849 -0.8194 2.0408 -0.3899 -1.8479
40 F :dxx 0.0032 -0.0001 0.0030 -0.0006 0.0089 -0.0101 0.0092
41 F :dyy 0.0032 0.0001 0.0030 -0.0006 0.0089 -0.0101 0.0092
42 F :dzz 0.0027 -0.0000 0.0023 0.0014 0.0063 -0.0137 0.0102
43 F :dxx 0.0086 -0.0010 0.0070 -0.0047 0.0230 -0.0327 0.0332
44 F :dyy 0.0086 0.0010 0.0070 -0.0047 0.0230 -0.0327 0.0332
45 F :dzz 0.0139 -0.0000 0.0019 -0.0004 0.0278 -0.0381 0.0263
46 F :dxx 0.0767 -0.0037 0.0724 -0.0876 0.2196 -0.6279 0.7645
47 F :dyy 0.0767 0.0037 0.0724 -0.0876 0.2196 -0.6279 0.7645
48 F :dzz 0.0435 0.0000 0.0918 -0.0650 0.1353 -0.6606 0.7777
52 F :fxxz -0.0605 0.0009 0.0087 -0.0313 -0.1366 -0.0316 -0.0033
53 F :fyyz -0.0605 -0.0009 0.0087 -0.0313 -0.1366 -0.0316 -0.0033
54 F :fzzz -0.0613 -0.0000 0.0082 -0.0326 -0.1363 -0.0281 -0.0039
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1624 0.0025 -0.0157 -0.0306 0.0341 0.0105 0.0000
2 Li :px 0.3191 0.6726 -1.7750 0.4950 -4.5301 5.9953 -0.0000
3 Li :px 0.0023 0.8009 -2.6677 0.7240 -2.9149 0.1704 -0.0000
4 Li :px -0.0003 -1.4194 1.3081 -0.2863 0.8738 -0.0132 0.0000
5 Li :dxz -0.0345 0.1684 -0.2484 1.0003 -0.5948 1.4532 -0.0000
6 Li :dxz 0.0452 -0.1034 -0.5926 -4.0170 -1.9434 -3.3437 -0.0000
7 Li :dxz -0.0096 0.0567 0.3228 1.8632 0.4864 0.6924 0.0000
8 Li :fxxx -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 0.0860
9 Li :fxyy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 -0.2579
10 Li :fxzz -0.0329 0.0466 -0.1216 0.0600 -0.3130 0.0050 -0.0000
11 Li :fxxx -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 -0.2656
12 Li :fxyy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 0.7968
13 Li :fxzz -0.0197 -0.0765 0.2377 -0.0922 0.4851 0.6611 0.0000
14 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 0.0021
15 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 -0.0064
16 Li :g500 -0.0038 0.0395 -0.0348 0.3376 -0.0865 0.5578 -0.0000
17 F :px -0.9381 0.0380 0.1333 -0.0647 -0.1992 0.0072 -0.0000
18 F :px -0.0207 0.0415 -0.1146 0.0408 -0.2106 -0.4361 -0.0000
19 F :px 0.0716 -0.1777 0.4998 -0.2156 0.8745 1.8258 0.0000
20 F :px 0.0069 -0.4708 1.2548 -0.4192 3.5241 -5.1502 0.0000
23 F :dxz 0.0287 0.0132 -0.0500 -0.0053 -0.1052 0.0003 -0.0000
27 F :fxxx -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 -0.0029
28 F :fxyy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 0.0088
29 F :fxzz -0.0168 0.0165 -0.0423 0.0216 -0.0776 -0.1797 -0.0000
Orbital 8 9 10 11
1 Li :px -0.1076 0.2629 0.0863 -0.2245
2 Li :px -1.0115 16.5748 -23.4369 -5.2865
3 Li :px -1.1955 2.3201 -0.6968 0.7427
4 Li :px 0.3268 -0.5541 0.1116 -0.1982
5 Li :dxz -2.1820 1.3970 -5.0980 1.6740
6 Li :dxz 8.2677 4.8373 5.9863 -9.0851
7 Li :dxz -1.5836 -0.6644 -0.8231 0.9938
8 Li :fxxx 0.0785 -0.4579 0.7151 0.3533
9 Li :fxyy 0.0785 -0.4579 0.7151 0.3533
10 Li :fxzz -0.2616 0.6773 -0.7032 0.2029
11 Li :fxxx 0.2212 -1.7757 1.9434 0.1830
12 Li :fxyy 0.2212 -1.7757 1.9434 0.1830
13 Li :fxzz 0.6068 -1.1188 0.8266 -0.0492
14 Li :g500 -0.6239 -0.0961 -1.1607 0.6371
15 Li :g500 -0.6239 -0.0961 -1.1607 0.6371
16 Li :g500 -0.6829 0.1861 -1.4293 0.8940
17 F :px -0.1720 -0.3681 -0.0174 -0.3592
18 F :px -0.3307 0.3404 0.1590 0.4658
19 F :px 1.4578 -1.4783 -0.6595 -2.2014
20 F :px 0.2979 -10.0298 16.1686 3.7337
21 F :dxz 0.0019 -0.0079 0.0068 0.0162
22 F :dxz 0.0131 0.0053 -0.0154 -0.0196
23 F :dxz 0.0221 0.2717 -0.3430 -0.3302
24 F :fxxx -0.0047 -0.0004 0.0058 0.0110
25 F :fxyy -0.0047 -0.0004 0.0058 0.0110
27 F :fxxx -0.1396 0.1081 0.0903 0.2246
28 F :fxyy -0.1396 0.1081 0.0903 0.2246
29 F :fxzz -0.1437 0.1048 0.1060 0.2354
30 F :g500 -0.0010 -0.0059 0.0065 0.0112
31 F :g500 -0.0010 -0.0059 0.0065 0.0112
32 F :g500 -0.0004 -0.0050 0.0063 0.0117
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1624 0.0025 -0.0157 -0.0306 0.0341 0.0105 0.0000
2 Li :py 0.3191 0.6726 -1.7750 0.4950 -4.5301 5.9953 -0.0000
3 Li :py 0.0023 0.8009 -2.6677 0.7240 -2.9149 0.1704 -0.0000
4 Li :py -0.0003 -1.4194 1.3081 -0.2863 0.8738 -0.0132 0.0000
5 Li :dyz -0.0345 0.1684 -0.2484 1.0003 -0.5948 1.4532 -0.0000
6 Li :dyz 0.0452 -0.1034 -0.5926 -4.0170 -1.9434 -3.3437 -0.0000
7 Li :dyz -0.0096 0.0567 0.3228 1.8632 0.4864 0.6924 0.0000
8 Li :fxxy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 -0.2579
9 Li :fyyy -0.0247 -0.0256 0.0725 -0.0184 0.1565 -0.0088 0.0860
10 Li :fyzz -0.0329 0.0466 -0.1216 0.0600 -0.3130 0.0050 -0.0000
11 Li :fxxy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 0.7968
12 Li :fyyy -0.0258 -0.1043 0.2891 -0.0901 0.8028 -0.7255 -0.2656
13 Li :fyzz -0.0197 -0.0765 0.2377 -0.0922 0.4851 0.6611 0.0000
14 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 -0.0064
15 Li :g500 -0.0027 0.0207 0.0142 0.3181 0.0427 0.4485 0.0021
16 Li :g500 -0.0038 0.0395 -0.0348 0.3376 -0.0865 0.5578 -0.0000
17 F :py -0.9381 0.0380 0.1333 -0.0647 -0.1992 0.0072 -0.0000
18 F :py -0.0207 0.0415 -0.1146 0.0408 -0.2106 -0.4361 -0.0000
19 F :py 0.0716 -0.1777 0.4998 -0.2156 0.8745 1.8258 0.0000
20 F :py 0.0069 -0.4708 1.2548 -0.4192 3.5241 -5.1502 0.0000
23 F :dyz 0.0287 0.0132 -0.0500 -0.0053 -0.1052 0.0003 -0.0000
27 F :fxxy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 0.0088
28 F :fyyy -0.0079 0.0158 -0.0430 0.0220 -0.0742 -0.1752 -0.0029
29 F :fyzz -0.0168 0.0165 -0.0423 0.0216 -0.0776 -0.1797 -0.0000
Orbital 8 9 10 11
1 Li :py -0.1076 0.2629 0.0863 -0.2245
2 Li :py -1.0115 16.5748 -23.4369 -5.2865
3 Li :py -1.1955 2.3201 -0.6968 0.7427
4 Li :py 0.3268 -0.5541 0.1116 -0.1982
5 Li :dyz -2.1820 1.3970 -5.0980 1.6740
6 Li :dyz 8.2677 4.8373 5.9863 -9.0851
7 Li :dyz -1.5836 -0.6644 -0.8231 0.9938
8 Li :fxxy 0.0785 -0.4579 0.7151 0.3533
9 Li :fyyy 0.0785 -0.4579 0.7151 0.3533
10 Li :fyzz -0.2616 0.6773 -0.7032 0.2029
11 Li :fxxy 0.2212 -1.7757 1.9434 0.1830
12 Li :fyyy 0.2212 -1.7757 1.9434 0.1830
13 Li :fyzz 0.6068 -1.1188 0.8266 -0.0492
14 Li :g500 -0.6239 -0.0961 -1.1607 0.6371
15 Li :g500 -0.6239 -0.0961 -1.1607 0.6371
16 Li :g500 -0.6829 0.1861 -1.4293 0.8940
17 F :py -0.1720 -0.3681 -0.0174 -0.3592
18 F :py -0.3307 0.3404 0.1590 0.4658
19 F :py 1.4578 -1.4783 -0.6595 -2.2014
20 F :py 0.2979 -10.0298 16.1686 3.7337
21 F :dyz 0.0019 -0.0079 0.0068 0.0162
22 F :dyz 0.0131 0.0053 -0.0154 -0.0196
23 F :dyz 0.0221 0.2717 -0.3430 -0.3302
24 F :fxxy -0.0047 -0.0004 0.0058 0.0110
25 F :fyyy -0.0047 -0.0004 0.0058 0.0110
27 F :fxxy -0.1396 0.1081 0.0903 0.2246
28 F :fyyy -0.1396 0.1081 0.0903 0.2246
29 F :fyzz -0.1437 0.1048 0.1060 0.2354
30 F :g500 -0.0010 -0.0059 0.0065 0.0112
31 F :g500 -0.0010 -0.0059 0.0065 0.0112
32 F :g500 -0.0004 -0.0050 0.0063 0.0117
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8469 1.8782 -0.1602 -3.0309 -0.0311 -0.0000 -0.1279
2 Li :dxy -3.8194 -8.7362 0.2729 11.3176 1.4799 0.0000 1.1316
3 Li :dxy 1.8521 1.7879 -0.0731 -1.4163 -0.1574 -0.0000 -0.1185
4 Li :fxyz 0.0048 -0.0545 -0.5548 -0.1034 0.9977 0.0000 1.4882
5 Li :fxyz -0.0148 0.1085 1.3572 0.0922 -0.5366 -0.0000 -0.9334
6 Li :g500 0.2906 0.6613 -0.0041 -1.0525 -0.2647 -0.2887 -0.0728
7 Li :g500 0.2906 0.6613 -0.0041 -1.0525 -0.2647 0.2887 -0.0728
8 Li :g500 0.2890 0.6571 -0.0580 -1.0837 0.5011 -0.0000 -0.4004
9 F :dxy 0.0003 -0.0030 -0.0025 -0.0061 0.0181 0.0000 0.0098
10 F :dxy 0.0021 -0.0014 0.0181 -0.0137 -0.0305 -0.0000 -0.0038
11 F :dxy 0.0074 -0.0008 0.1721 -0.0407 -0.4431 -0.0000 -0.1112
13 F :fxyz -0.0018 -0.0008 -0.0137 0.0163 0.0111 0.0000 0.0280
14 F :g500 -0.0000 -0.0008 -0.0043 -0.0013 0.0145 0.0003 0.0052
15 F :g500 -0.0000 -0.0008 -0.0043 -0.0013 0.0145 -0.0003 0.0052
16 F :g500 -0.0001 -0.0017 -0.0043 -0.0025 0.0151 0.0000 0.0055
Orbital 8 9 10
1 Li :dxy -0.9760 -1.1830 0.0785
2 Li :dxy 9.8467 -1.9083 2.8170
3 Li :dxy -0.9546 0.1584 -0.2596
4 Li :fxyz -0.2610 -1.4364 0.1068
5 Li :fxyz 0.1241 0.5537 -0.0953
6 Li :g500 -1.0765 0.2946 -0.3137
7 Li :g500 -1.0765 0.2946 -0.3137
8 Li :g500 -1.1290 -0.0910 -0.4075
9 F :dxy 0.0101 -0.0075 -0.0489
10 F :dxy 0.0336 0.2009 0.0132
11 F :dxy 0.2025 2.0824 -0.0571
12 F :fxyz -0.0070 0.0030 -0.0862
13 F :fxyz 0.0080 -0.0123 1.1129
14 F :g500 -0.0019 -0.0367 -0.0303
15 F :g500 -0.0019 -0.0367 -0.0303
16 F :g500 0.0007 -0.0336 -0.0423
Total CPU time used in SIRIUS : 3.00 seconds
Total wall time used in SIRIUS : 1.08 seconds
Date and time (Linux) : Wed Jan 22 21:03:07 2020
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2684
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.8738
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -106.0571316113770024
Iter. 1: Coupled cluster CC2 energy : -106.0568377089405487
Iter. 2: Coupled cluster CC2 energy : -106.0607536566052005
Iter. 3: Coupled cluster CC2 energy : -106.0627522345831011
Iter. 4: Coupled cluster CC2 energy : -106.0627737506005275
Iter. 5: Coupled cluster CC2 energy : -106.0626622147953810
Iter. 6: Coupled cluster CC2 energy : -106.0627609688697817
Iter. 7: Coupled cluster CC2 energy : -106.0627835931570786
Iter. 8: Coupled cluster CC2 energy : -106.0627760349423028
Iter. 9: Coupled cluster CC2 energy : -106.0627756537828645
Iter. 10: Coupled cluster CC2 energy : -106.0627750580091373
Iter. 11: Coupled cluster CC2 energy : -106.0627749318760920
Iter. 12: Coupled cluster CC2 energy : -106.0627750125736100
Iter. 13: Coupled cluster CC2 energy : -106.0627749801217306
Iter. 14: Coupled cluster CC2 energy : -106.0627748999580717
Iter. 15: Coupled cluster CC2 energy : -106.0627748883258050
Iter. 16: Coupled cluster CC2 energy : -106.0627748963703567
CC2 energy converged to within 0.10D-07 is -106.062774896370
Final 2-norm of the CC vector function: 1.12846026D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7585827803
Total MP2 energy: -106.0571316114
Total CC2 energy: -106.0627748964
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1455759404 3.9613228466
2 0.1833569673 4.9893968838
3 0.2188317369 5.9547144708
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.917198955944670
@@ 1 2 -105.879417929106140
@@ 1 3 -105.843943159446653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3559 %
Double Excitation Contribution : 9.6441 %
||T1||/||T2|| : 3.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.718496 |
| 1 1 | 3 2 | 59 | | -0.557386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.106462 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.188541 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.094543 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.079514 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.069181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.190111
Printed all double excitations greater than 0.062110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5983 %
Double Excitation Contribution : 10.4017 %
||T1||/||T2|| : 2.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.811224 |
| 1 1 | 4 2 | 60 | | 0.439616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.136135 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.064789 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.145048 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.109888 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.072428 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.069051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.189313
Printed all double excitations greater than 0.064503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4309 %
Double Excitation Contribution : 8.5691 %
||T1||/||T2|| : 3.2665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.578444 |
| 1 1 | 3 2 | 59 | | 0.624512 |
| 1 1 | 6 2 | 62 | | 0.290480 |
| 1 1 | 7 2 | 63 | | -0.266482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.117718 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | 1948 | -0.061829 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.065620 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.059398 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.104782 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.107842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058546
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1036620284 2.8207872837
2 0.1818225913 4.9476443894
3 0.2127088374 5.7881018998
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.959112867935417
@@ 1 2 -105.880952305088371
@@ 1 3 -105.850066058952336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9505 %
Double Excitation Contribution (+/-): 0.2708 % / 0.7787 %
||T1||/||T2|| : 9.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.613391 |
| 1 1 | 3 2 | 59 | | 0.658513 |
| 1 1 | 7 2 | 63 | | -0.353525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024104 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.023200 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.021791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2272 %
Double Excitation Contribution (+/-): 0.4248 % / 2.3480 %
||T1||/||T2|| : 5.9215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.832983 |
| 1 1 | 4 2 | 60 | | 0.475989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.061995 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.073392 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.052836 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.036067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5820 %
Double Excitation Contribution (+/-): 0.4491 % / 2.9688 %
||T1||/||T2|| : 5.3158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.748677 |
| 1 1 | 3 2 | 59 | | 0.491518 |
| 1 1 | 6 2 | 62 | | 0.201895 |
| 1 1 | 7 2 | 63 | | -0.292200 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.116922 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.071691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036975
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1796696128 4.8890588650
2 0.2512888921 6.8379185914
3 0.2861602516 7.7868165520
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.883105283559601
@@ 2 2 -105.811486004241075
@@ 2 3 -105.776614644768301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4669 %
Double Excitation Contribution : 10.5331 %
||T1||/||T2|| : 2.9144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.801423 |
| 2 1 | 2 2 | 33 | | 0.478143 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.136394 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.153266 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.107074 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.068735 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.072732 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.085309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0458 %
Double Excitation Contribution : 10.9542 %
||T1||/||T2|| : 2.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.476221 |
| 2 1 | 2 2 | 33 | | 0.759154 |
| 2 1 | 4 2 | 35 | | -0.249765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.103834 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.091301 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.094351 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.068026 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.119555 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.147207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.188728
Printed all double excitations greater than 0.066194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1992 %
Double Excitation Contribution : 9.8008 %
||T1||/||T2|| : 3.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.924709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.137482 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.157280 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.116870 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.078893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.189947
Printed all double excitations greater than 0.062612
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1797826531 4.8921348471
2 0.2505172125 6.8169201212
3 0.2866767610 7.8008714867
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.882992243297238
@@ 2 2 -105.812257683848159
@@ 2 3 -105.776098135404993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0943 %
Double Excitation Contribution (+/-): 0.4110 % / 2.4947 %
||T1||/||T2|| : 5.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.827942 |
| 2 1 | 2 2 | 33 | | 0.503048 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.064628 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.074983 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.055150 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.035810 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.035785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8717 %
Double Excitation Contribution (+/-): 0.4263 % / 2.7020 %
||T1||/||T2|| : 5.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.502805 |
| 2 1 | 2 2 | 33 | | 0.786561 |
| 2 1 | 4 2 | 35 | | -0.277713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.048652 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.048793 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.055539 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.038029 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.058632 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.064966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1721 %
Double Excitation Contribution (+/-): 0.4159 % / 2.4120 %
||T1||/||T2|| : 5.8619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.962952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.067766 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.078533 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.058822 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.040093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033633
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1796696128 4.8890588650
2 0.2512888921 6.8379185914
3 0.2861602516 7.7868165520
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.883105283559587
@@ 3 2 -105.811486004241047
@@ 3 3 -105.776614644768273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4669 %
Double Excitation Contribution : 10.5331 %
||T1||/||T2|| : 2.9144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.801423 |
| 3 1 | 2 2 | 33 | | 0.478143 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.136394 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.153266 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.107074 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.068735 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.072732 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.085309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.189174
Printed all double excitations greater than 0.064909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0458 %
Double Excitation Contribution : 10.9542 %
||T1||/||T2|| : 2.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.476221 |
| 3 1 | 2 2 | 33 | | 0.759154 |
| 3 1 | 4 2 | 35 | | -0.249765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.103834 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.091301 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.094351 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.068026 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.119555 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.147207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.188728
Printed all double excitations greater than 0.066194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1992 %
Double Excitation Contribution : 9.8008 %
||T1||/||T2|| : 3.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.924709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.137482 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.157280 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.116870 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.078893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.189947
Printed all double excitations greater than 0.062612
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1797826531 4.8921348471
2 0.2505172125 6.8169201212
3 0.2866767610 7.8008714867
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.882992243297238
@@ 3 2 -105.812257683848131
@@ 3 3 -105.776098135404979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0943 %
Double Excitation Contribution (+/-): 0.4110 % / 2.4947 %
||T1||/||T2|| : 5.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.827942 |
| 3 1 | 2 2 | 33 | | 0.503048 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.064628 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.074983 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.055150 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.035810 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.035785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8717 %
Double Excitation Contribution (+/-): 0.4263 % / 2.7020 %
||T1||/||T2|| : 5.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.502805 |
| 3 1 | 2 2 | 33 | | 0.786561 |
| 3 1 | 4 2 | 35 | | -0.277713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.048652 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.048793 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.055539 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.038029 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.058632 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.064966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1721 %
Double Excitation Contribution (+/-): 0.4159 % / 2.4120 %
||T1||/||T2|| : 5.8619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.962952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.067766 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.078533 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.058822 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.040093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033633
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2818019185 7.6682202755
2 0.5251285670 14.2894751949
3 0.5263945395 14.3239240617
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.780972977868018
@@ 4 2 -105.537646329418919
@@ 4 3 -105.536380356822207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0153 %
Double Excitation Contribution : 9.9847 %
||T1||/||T2|| : 3.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.936143 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.144855 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.168306 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.118859 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.076173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.189753
Printed all double excitations greater than 0.063197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9911 %
Double Excitation Contribution : 11.0089 %
||T1||/||T2|| : 2.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.581515 |
| 2 3 | 2 1 | 65 | | 0.309391 |
| 3 2 | 1 1 | 33 | | 0.581272 |
| 3 2 | 2 1 | 34 | | 0.309291 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.087657 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.104494 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.078802 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.087694 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.104531 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.078850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.188670
Printed all double excitations greater than 0.066359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0096 %
Double Excitation Contribution : 10.9904 %
||T1||/||T2|| : 2.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.585077 |
| 2 3 | 2 1 | 65 | | -0.303469 |
| 3 2 | 1 1 | 33 | | 0.585586 |
| 3 2 | 2 1 | 34 | | 0.303748 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.088517 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.105483 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.079520 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.088435 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.105392 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.079464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.188690
Printed all double excitations greater than 0.066303
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2833189649 7.7095012086
2 0.5241547071 14.2629751192
3 0.5265588340 14.3283947421
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.779455931443991
@@ 4 2 -105.538620189311274
@@ 4 3 -105.536216062334617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0427 %
Double Excitation Contribution (+/-): 0.4335 % / 2.5238 %
||T1||/||T2|| : 5.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.972422 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.071264 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.083248 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.061932 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.040383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197021
Printed all double excitations greater than 0.034394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2618 %
Double Excitation Contribution (+/-): 1.8826 % / 2.8556 %
||T1||/||T2|| : 4.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.595076 |
| 2 3 | 2 1 | 65 | | -0.328136 |
| 3 2 | 1 1 | 33 | | -0.594419 |
| 3 2 | 2 1 | 34 | | -0.327756 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.044695 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.047884 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.053313 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.044749 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.047927 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.053362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1383 %
Double Excitation Contribution (+/-): 1.9329 % / 2.9288 %
||T1||/||T2|| : 4.4237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.605685 |
| 2 3 | 2 1 | 65 | | 0.312532 |
| 3 2 | 1 1 | 33 | | -0.605935 |
| 3 2 | 2 1 | 34 | | -0.312668 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.045802 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.049106 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.054591 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.045788 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.049079 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.054561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195078
Printed all double excitations greater than 0.044099
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.0627748963703567
Iter. 1: Coupled cluster CCSD energy : -106.0469188871706052
Iter. 2: Coupled cluster CCSD energy : -106.0504828295480024
Iter. 3: Coupled cluster CCSD energy : -106.0527219310269942
Iter. 4: Coupled cluster CCSD energy : -106.0524761593349439
Iter. 5: Coupled cluster CCSD energy : -106.0523807803251373
Iter. 6: Coupled cluster CCSD energy : -106.0523161968973369
Iter. 7: Coupled cluster CCSD energy : -106.0522772489391343
Iter. 8: Coupled cluster CCSD energy : -106.0522623507355462
Iter. 9: Coupled cluster CCSD energy : -106.0522642548780965
Iter. 10: Coupled cluster CCSD energy : -106.0522626685517338
Iter. 11: Coupled cluster CCSD energy : -106.0522620938915423
Iter. 12: Coupled cluster CCSD energy : -106.0522621355885065
Iter. 13: Coupled cluster CCSD energy : -106.0522616184324107
Iter. 14: Coupled cluster CCSD energy : -106.0522614922924873
Iter. 15: Coupled cluster CCSD energy : -106.0522614850163876
CCSD energy converged to within 0.10D-07 is -106.052261485016
Final 2-norm of the CC vector function: 1.43419143D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7585827803
Total RSTAR energy: -106.0627748964
Total CCSD energy: -106.0522614850
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529161098 4.1610590166
2 0.2019542699 5.4954552313
3 0.2393669661 6.5135064806
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.899345375181824
@@ 1 2 -105.850307215109041
@@ 1 3 -105.812894518957194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6556 %
Double Excitation Contribution : 9.3444 %
||T1||/||T2|| : 3.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.654450 |
| 1 1 | 3 2 | 59 | | -0.602036 |
| 1 1 | 7 2 | 63 | | 0.229919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.071912 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.163660 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.110561 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.090045 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.112152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2096 %
Double Excitation Contribution : 7.7904 %
||T1||/||T2|| : 3.4404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.801178 |
| 1 1 | 4 2 | 60 | | 0.485840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.088488 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.114998 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.105821 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.078446 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.070713 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.066243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192052
Printed all double excitations greater than 0.055823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3721 %
Double Excitation Contribution : 6.6279 %
||T1||/||T2|| : 3.7534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.681366 |
| 1 1 | 3 2 | 59 | | 0.523018 |
| 1 1 | 6 2 | 62 | | 0.284457 |
| 1 1 | 7 2 | 63 | | -0.279684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.076407 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.064143 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.066851 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.075404 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.106524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193259
Printed all double excitations greater than 0.051489
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1019149112 2.7732458043
2 0.1951415890 5.3100727523
3 0.2343812167 6.3778373380
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.950346573858099
@@ 1 2 -105.857119896066138
@@ 1 3 -105.817880268360469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1354 %
Double Excitation Contribution (+/-): 0.1733 % / 0.6912 %
||T1||/||T2|| : 10.7082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.582155 |
| 1 1 | 3 2 | 59 | | 0.667488 |
| 1 1 | 7 2 | 63 | | -0.383277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.018941 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021744 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.022579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0155 %
Double Excitation Contribution (+/-): 0.1917 % / 1.7928 %
||T1||/||T2|| : 7.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.784728 |
| 1 1 | 4 2 | 60 | | 0.535860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.039885 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.055732 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.049138 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.036784 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.036083 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.031318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8094 %
Double Excitation Contribution (+/-): 0.1808 % / 2.0098 %
||T1||/||T2|| : 6.6820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.781257 |
| 1 1 | 3 2 | 59 | | 0.425604 |
| 1 1 | 6 2 | 62 | | 0.223679 |
| 1 1 | 7 2 | 63 | | -0.304492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.081539 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.068643 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.040784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029602
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1966550031 5.3512548451
2 0.2712403344 7.3808249524
3 0.3022581111 8.2248615922
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.855606481956457
@@ 2 2 -105.781021150623445
@@ 2 3 -105.750003373900498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2004 %
Double Excitation Contribution : 7.7996 %
||T1||/||T2|| : 3.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.771215 |
| 2 1 | 2 2 | 33 | | 0.536148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.072214 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.085137 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.115061 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.102064 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.073509 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.061043 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.083086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1656 %
Double Excitation Contribution : 7.8344 %
||T1||/||T2|| : 3.4299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.549321 |
| 2 1 | 2 2 | 33 | | 0.717088 |
| 2 1 | 4 2 | 35 | | -0.276476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.097966 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067683 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.059262 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.078364 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.070861 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.079347 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.110907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192006
Printed all double excitations greater than 0.055980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4356 %
Double Excitation Contribution : 7.5644 %
||T1||/||T2|| : 3.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.930806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.099427 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.134037 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.120817 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.089413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.192287
Printed all double excitations greater than 0.055007
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1934458925 5.2639305044
2 0.2685466440 7.3075259082
3 0.3003954919 8.1741771451
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.858815592525858
@@ 2 2 -105.783714841015609
@@ 2 3 -105.751865993115658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9158 %
Double Excitation Contribution (+/-): 0.1776 % / 1.9066 %
||T1||/||T2|| : 6.8542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.771240 |
| 2 1 | 2 2 | 33 | | 0.573914 |
| 2 1 | 4 2 | 35 | | -0.205337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.036656 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.040989 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.055853 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.050271 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.036622 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.029113 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.040338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8632 %
Double Excitation Contribution (+/-): 0.1814 % / 1.9554 %
||T1||/||T2|| : 6.7675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.593454 |
| 2 1 | 2 2 | 33 | | 0.709034 |
| 2 1 | 4 2 | 35 | | -0.301346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045551 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.033209 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.032456 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.044172 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.039495 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.037885 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.050711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8979 %
Double Excitation Contribution (+/-): 0.1857 % / 1.9163 %
||T1||/||T2|| : 6.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.955034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.049872 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.067472 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.060676 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028997
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1966550031 5.3512548451
2 0.2712403344 7.3808249524
3 0.3022581111 8.2248615922
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.855606481956457
@@ 3 2 -105.781021150623474
@@ 3 3 -105.750003373900441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2004 %
Double Excitation Contribution : 7.7996 %
||T1||/||T2|| : 3.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.771215 |
| 3 1 | 2 2 | 33 | | 0.536148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.072214 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.085137 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.115061 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.102064 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.073509 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.061043 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.083086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1656 %
Double Excitation Contribution : 7.8344 %
||T1||/||T2|| : 3.4299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.549321 |
| 3 1 | 2 2 | 33 | | 0.717088 |
| 3 1 | 4 2 | 35 | | -0.276476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.097966 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067683 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.059262 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.078364 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.070861 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.079347 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.110907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192006
Printed all double excitations greater than 0.055980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4356 %
Double Excitation Contribution : 7.5644 %
||T1||/||T2|| : 3.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.930806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.099427 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.134037 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.120817 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.089413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.192287
Printed all double excitations greater than 0.055007
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1934458925 5.2639305044
2 0.2685466440 7.3075259082
3 0.3003954919 8.1741771451
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.858815592525858
@@ 3 2 -105.783714841015637
@@ 3 3 -105.751865993115587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9158 %
Double Excitation Contribution (+/-): 0.1776 % / 1.9066 %
||T1||/||T2|| : 6.8542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.771240 |
| 3 1 | 2 2 | 33 | | 0.573914 |
| 3 1 | 4 2 | 35 | | -0.205337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.036656 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.040989 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.055853 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.050271 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.036622 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.029113 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.040338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8632 %
Double Excitation Contribution (+/-): 0.1814 % / 1.9554 %
||T1||/||T2|| : 6.7675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.593454 |
| 3 1 | 2 2 | 33 | | 0.709034 |
| 3 1 | 4 2 | 35 | | -0.301346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045551 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.033209 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.032456 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.044172 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.039495 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.037885 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.050711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8979 %
Double Excitation Contribution (+/-): 0.1857 % / 1.9163 %
||T1||/||T2|| : 6.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.955034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.049872 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.067472 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.060676 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028997
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2984603629 8.1215196054
2 0.5426423855 14.7660504394
3 0.5747002583 15.6383895329
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.753801122149682
@@ 4 2 -105.509619099554556
@@ 4 3 -105.477561226763612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4165 %
Double Excitation Contribution : 7.5835 %
||T1||/||T2|| : 3.4909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.945637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.102240 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.138914 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.123409 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.088981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192267
Printed all double excitations greater than 0.055076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7569 %
Double Excitation Contribution : 7.2431 %
||T1||/||T2|| : 3.5786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.853313 |
| 4 1 | 3 2 | 19 | | -0.388127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.087491 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.119792 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.107365 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.075982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192621
Printed all double excitations greater than 0.053826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3080 %
Double Excitation Contribution : 7.6920 %
||T1||/||T2|| : 3.4642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.370369 |
| 4 1 | 3 2 | 19 | | -0.838194 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.061255 |
| 4 1 1 1 | 5 35 1 1 | 5 35 | 21157 | -0.080220 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | 0.089878 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | -0.123011 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.110410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.192154
Printed all double excitations greater than 0.055469
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2984031889 8.1199638228
2 0.5429455716 14.7743005541
3 0.5736767368 15.6105380961
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.753858296111730
@@ 4 2 -105.509315913409637
@@ 4 3 -105.478584748262890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8441 %
Double Excitation Contribution (+/-): 0.1899 % / 1.9660 %
||T1||/||T2|| : 6.7368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.972957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.051703 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.070387 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.063201 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.045797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9832 %
Double Excitation Contribution (+/-): 0.1765 % / 1.8404 %
||T1||/||T2|| : 6.9701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.878191 |
| 4 1 | 3 2 | 19 | | -0.396918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.044418 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.060336 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.053618 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | -0.038786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8330 %
Double Excitation Contribution (+/-): 0.4921 % / 1.6750 %
||T1||/||T2|| : 6.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.420779 |
| 2 3 | 2 1 | 65 | | -0.322656 |
| 3 2 | 1 1 | 33 | | -0.420937 |
| 3 2 | 2 1 | 34 | | -0.322960 |
| 4 1 | 2 2 | 18 | | 0.248888 |
| 4 1 | 3 2 | 19 | | 0.547331 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.039783 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | 0.035704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029442
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.0522614850163876
Iter. 1: Coupled cluster CC3 energy : -106.0637955311546818
Iter. 2: Coupled cluster CC3 energy : -106.0629775392806380
Iter. 3: Coupled cluster CC3 energy : -106.0631881826561056
Iter. 4: Coupled cluster CC3 energy : -106.0633641203066020
Iter. 5: Coupled cluster CC3 energy : -106.0634129409459803
Iter. 6: Coupled cluster CC3 energy : -106.0634014332298989
Iter. 7: Coupled cluster CC3 energy : -106.0634113688644931
Iter. 8: Coupled cluster CC3 energy : -106.0634167465434103
Iter. 9: Coupled cluster CC3 energy : -106.0634150401221945
Iter. 10: Coupled cluster CC3 energy : -106.0634155362262447
Iter. 11: Coupled cluster CC3 energy : -106.0634155874290627
Iter. 12: Coupled cluster CC3 energy : -106.0634155188101744
Iter. 13: Coupled cluster CC3 energy : -106.0634155572001589
Iter. 14: Coupled cluster CC3 energy : -106.0634155801130873
Iter. 15: Coupled cluster CC3 energy : -106.0634155903800320
Iter. 16: Coupled cluster CC3 energy : -106.0634155935267842
CC3 energy converged to within 0.10D-07 is -106.063415593527
Final 2-norm of the CC vector function: 5.02727831D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7585827803
Total RSTAR energy: -106.0522614850
Total CC3 energy: -106.0634155935
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 37954
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.239367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468536809 3.9960919339
2 0.1987989302 5.4095940705
3 0.2368188318 6.4441682198
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.916561912617894
@@ 1 2 -105.864616663314095
@@ 1 3 -105.826596761744142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9001 %
Double Excitation Contribution : 15.0999 %
||T1||/||T2|| : 2.3712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.630224 |
| 1 1 | 3 2 | 59 | | -0.586290 |
| 1 1 | 7 2 | 63 | | 0.227323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.099803 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.223048 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.143490 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.120241 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.142379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.184283
Printed all double excitations greater than 0.077717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8870 %
Double Excitation Contribution : 13.1130 %
||T1||/||T2|| : 2.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.772391 |
| 1 1 | 4 2 | 60 | | 0.478268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.127456 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.079052 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.162651 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.141285 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.092197 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.099445 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.087772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.186426
Printed all double excitations greater than 0.072424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0643 %
Double Excitation Contribution : 10.9357 %
||T1||/||T2|| : 2.8538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.665960 |
| 1 1 | 3 2 | 59 | | 0.508963 |
| 1 1 | 6 2 | 62 | | 0.277475 |
| 1 1 | 7 2 | 63 | | -0.275469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.113410 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.073426 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.089069 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.080852 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.103798 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.141176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.188748
Printed all double excitations greater than 0.066138
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146861 3.996298
2 0.198807 5.409801
3 0.236824 6.444318
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.826591241782694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9008 %
Double Excitation Contribution : 15.0992 %
||T1||/||T2|| : 2.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.630216 |
| 1 1 | 3 2 | 59 | | -0.586297 |
| 1 1 | 7 2 | 63 | | 0.227334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.099781 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.223035 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.143478 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.120253 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.142394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.184283
Printed all double excitations greater than 0.077715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8951 %
Double Excitation Contribution : 13.1049 %
||T1||/||T2|| : 2.5750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.772434 |
| 1 1 | 4 2 | 60 | | 0.478282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.127398 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.079019 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.162583 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.141248 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.092186 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.099414 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.087749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.186435
Printed all double excitations greater than 0.072401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0709 %
Double Excitation Contribution : 10.9291 %
||T1||/||T2|| : 2.8548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.666012 |
| 1 1 | 3 2 | 59 | | 0.508971 |
| 1 1 | 6 2 | 62 | | 0.277473 |
| 1 1 | 7 2 | 63 | | -0.275453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.113343 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.073394 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.089039 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.080843 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.103761 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.141131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.188755
Printed all double excitations greater than 0.066118
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146958 3.998922
2 0.198869 5.411487
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.864547092117263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0519 %
Double Excitation Contribution : 14.9481 %
||T1||/||T2|| : 2.3853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.630802 |
| 1 1 | 3 2 | 59 | | -0.586782 |
| 1 1 | 7 2 | 63 | | 0.227522 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.099070 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.221571 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.142749 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.119541 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.141770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.184447
Printed all double excitations greater than 0.077326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0308 %
Double Excitation Contribution : 12.9692 %
||T1||/||T2|| : 2.5905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.773114 |
| 1 1 | 4 2 | 60 | | 0.478561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.126412 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.078465 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.161421 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.140467 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.091970 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.098770 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | -0.087329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.186581
Printed all double excitations greater than 0.072026
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147084 4.002355
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147084 4.002347
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.916332057482961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2339 %
Double Excitation Contribution : 14.7661 %
||T1||/||T2|| : 2.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.631444 |
| 1 1 | 3 2 | 59 | | -0.587387 |
| 1 1 | 7 2 | 63 | | 0.227788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.098179 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.219781 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.141851 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | -0.118699 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.141038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.184644
Printed all double excitations greater than 0.076853
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.234381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1056221254 2.8741242357
2 0.1941732517 5.2837229541
3 0.2321917162 6.3182580003
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.957793468112229
@@ 1 2 -105.869242341869636
@@ 1 3 -105.831223877310592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8362 %
Double Excitation Contribution (+/-): 0.2338 % / 0.9300 %
||T1||/||T2|| : 9.2156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.582893 |
| 1 1 | 3 2 | 59 | | 0.665156 |
| 1 1 | 7 2 | 63 | | -0.381945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.025094 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026114 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5027 %
Double Excitation Contribution (+/-): 0.2979 % / 3.1994 %
||T1||/||T2|| : 5.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.783511 |
| 1 1 | 4 2 | 60 | | 0.528737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.060292 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.037679 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.082149 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.068563 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.045007 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.052096 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.042764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0971 %
Double Excitation Contribution (+/-): 0.2971 % / 3.6058 %
||T1||/||T2|| : 4.9620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.771569 |
| 1 1 | 3 2 | 59 | | 0.427822 |
| 1 1 | 6 2 | 62 | | 0.223910 |
| 1 1 | 7 2 | 63 | | -0.303807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.119289 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.096138 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.049783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196058
Printed all double excitations greater than 0.039512
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105615 2.873936
2 0.194160 5.283367
3 0.232177 6.317871
Converged root to diff. 0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.831238095075491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8362 %
Double Excitation Contribution (+/-): 0.2338 % / 0.9300 %
||T1||/||T2|| : 9.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.582903 |
| 1 1 | 3 2 | 59 | | 0.665150 |
| 1 1 | 7 2 | 63 | | -0.381940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.025095 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026115 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5027 %
Double Excitation Contribution (+/-): 0.2979 % / 3.1994 %
||T1||/||T2|| : 5.2530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.783511 |
| 1 1 | 4 2 | 60 | | 0.528737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.060292 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.037679 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.082149 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.068563 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.045007 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.052095 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.042764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0971 %
Double Excitation Contribution (+/-): 0.2971 % / 3.6058 %
||T1||/||T2|| : 4.9620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.771556 |
| 1 1 | 3 2 | 59 | | 0.427837 |
| 1 1 | 6 2 | 62 | | 0.223912 |
| 1 1 | 7 2 | 63 | | -0.303815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.119289 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.096138 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.049782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196058
Printed all double excitations greater than 0.039512
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105580 2.872985
2 0.194197 5.284370
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.869218547462467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8424 %
Double Excitation Contribution (+/-): 0.2324 % / 0.9251 %
||T1||/||T2|| : 9.2406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.582966 |
| 1 1 | 3 2 | 59 | | 0.665169 |
| 1 1 | 7 2 | 63 | | -0.381893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024969 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.026042 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5457 %
Double Excitation Contribution (+/-): 0.2950 % / 3.1593 %
||T1||/||T2|| : 5.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.783686 |
| 1 1 | 4 2 | 60 | | 0.528835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.059744 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.037347 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.081462 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.068102 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.044858 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.051691 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | -0.042499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037171
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105495 2.870678
Converged root to diff. 0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.957920122584369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8553 %
Double Excitation Contribution (+/-): 0.2296 % / 0.9150 %
||T1||/||T2|| : 9.2931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.583074 |
| 1 1 | 3 2 | 59 | | 0.665236 |
| 1 1 | 7 2 | 63 | | -0.381794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.024701 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.025888 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.026493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021398
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.302258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1938650323 5.2753358801
2 0.2685566638 7.3077985614
3 0.2997771801 8.1573520249
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.869550561178613
@@ 2 2 -105.794858929705057
@@ 2 3 -105.763638413434535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7249 %
Double Excitation Contribution : 13.2751 %
||T1||/||T2|| : 2.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.744594 |
| 2 1 | 2 2 | 33 | | 0.524146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095746 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.123495 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.163921 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.138312 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.087091 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.085982 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.114771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.186252
Printed all double excitations greater than 0.072870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7043 %
Double Excitation Contribution : 13.2957 %
||T1||/||T2|| : 2.5537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.534830 |
| 2 1 | 2 2 | 33 | | 0.691331 |
| 2 1 | 4 2 | 35 | | -0.270171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.128248 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078762 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.088622 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.116095 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.099092 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.112213 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.152268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.186230
Printed all double excitations greater than 0.072926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3838 %
Double Excitation Contribution : 12.6162 %
||T1||/||T2|| : 2.6318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.902825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.141755 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.187239 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.160118 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.104806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.186959
Printed all double excitations greater than 0.071039
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193872 5.275516
2 0.268564 7.308006
3 0.299784 8.157544
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.763631364073404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7333 %
Double Excitation Contribution : 13.2667 %
||T1||/||T2|| : 2.5569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.744635 |
| 2 1 | 2 2 | 33 | | 0.524167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095726 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.123433 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.163848 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.138275 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.087080 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.085944 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.114737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.186261
Printed all double excitations greater than 0.072847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7127 %
Double Excitation Contribution : 13.2873 %
||T1||/||T2|| : 2.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.534862 |
| 2 1 | 2 2 | 33 | | 0.691363 |
| 2 1 | 4 2 | 35 | | -0.270170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.128218 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078753 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.088568 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.116048 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.099056 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.112164 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.152219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.186239
Printed all double excitations greater than 0.072903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3911 %
Double Excitation Contribution : 12.6089 %
||T1||/||T2|| : 2.6327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.902859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.141694 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.187172 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.160078 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.104795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.186966
Printed all double excitations greater than 0.071018
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193925 5.276963
2 0.268614 7.309362
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.794801483485173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8513 %
Double Excitation Contribution : 13.1487 %
||T1||/||T2|| : 2.5701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.745192 |
| 2 1 | 2 2 | 33 | | 0.524473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095337 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.122611 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.162842 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.137590 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.086895 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.085471 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.114162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.186388
Printed all double excitations greater than 0.072522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8294 %
Double Excitation Contribution : 13.1706 %
||T1||/||T2|| : 2.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.535245 |
| 2 1 | 2 2 | 33 | | 0.691848 |
| 2 1 | 4 2 | 35 | | -0.270268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.127708 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078618 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.087918 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.115221 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.098493 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.111516 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.151454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.186365
Printed all double excitations greater than 0.072583
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194051 5.280408
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194051 5.280399
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.869364477366020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1126 %
Double Excitation Contribution : 12.8874 %
||T1||/||T2|| : 2.5999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.746463 |
| 2 1 | 2 2 | 33 | | 0.525079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.094439 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.120819 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.160630 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.136078 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.086472 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.084411 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.112866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.186668
Printed all double excitations greater than 0.071798
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.300395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1918114574 5.2194552634
2 0.2666946527 7.2571306601
3 0.2986127811 8.1256671167
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.871604136117057
@@ 2 2 -105.796720940873229
@@ 2 3 -105.764802812418367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2486 %
Double Excitation Contribution (+/-): 0.2795 % / 3.4719 %
||T1||/||T2|| : 5.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.767600 |
| 2 1 | 2 2 | 33 | | 0.566270 |
| 2 1 | 4 2 | 35 | | -0.201028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049941 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.062478 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.083084 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.070512 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.044810 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.043619 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.058584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1856 %
Double Excitation Contribution (+/-): 0.2933 % / 3.5210 %
||T1||/||T2|| : 5.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.582629 |
| 2 1 | 2 2 | 33 | | 0.708110 |
| 2 1 | 4 2 | 35 | | -0.299000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062899 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.040094 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.048917 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.064922 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.055100 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.055858 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.073946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3388 %
Double Excitation Contribution (+/-): 0.2902 % / 3.3710 %
||T1||/||T2|| : 5.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.947688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.073527 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.097265 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082850 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.054215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038268
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191800 5.219150
2 0.266683 7.256821
3 0.298602 8.125381
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.764813342351403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2486 %
Double Excitation Contribution (+/-): 0.2795 % / 3.4719 %
||T1||/||T2|| : 5.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.767612 |
| 2 1 | 2 2 | 33 | | 0.566256 |
| 2 1 | 4 2 | 35 | | -0.201023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049940 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.062479 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.083085 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.070513 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.044810 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.043618 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.058583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1856 %
Double Excitation Contribution (+/-): 0.2933 % / 3.5210 %
||T1||/||T2|| : 5.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.582611 |
| 2 1 | 2 2 | 33 | | 0.708121 |
| 2 1 | 4 2 | 35 | | -0.299004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062900 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.040094 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.048915 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.064920 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.055098 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.055859 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.073947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3388 %
Double Excitation Contribution (+/-): 0.2902 % / 3.3710 %
||T1||/||T2|| : 5.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.947688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.073527 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.097265 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082850 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.054215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038268
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191849 5.220472
2 0.266737 7.258294
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.796678173427537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2901 %
Double Excitation Contribution (+/-): 0.2770 % / 3.4329 %
||T1||/||T2|| : 5.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.767710 |
| 2 1 | 2 2 | 33 | | 0.566453 |
| 2 1 | 4 2 | 35 | | -0.201114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049689 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.061960 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.082455 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.070087 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.044678 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.043292 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.058197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2265 %
Double Excitation Contribution (+/-): 0.2905 % / 3.4830 %
||T1||/||T2|| : 5.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.582919 |
| 2 1 | 2 2 | 33 | | 0.708148 |
| 2 1 | 4 2 | 35 | | -0.298987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062565 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.039995 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.048517 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.064441 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.054772 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.055468 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.073456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038851
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191926 5.222585
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.871489119192972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3750 %
Double Excitation Contribution (+/-): 0.2720 % / 3.3530 %
||T1||/||T2|| : 5.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.768071 |
| 2 1 | 2 2 | 33 | | 0.566658 |
| 2 1 | 4 2 | 35 | | -0.201216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049152 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.060908 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.081171 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.069211 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.044401 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.042612 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.057382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038079
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.302258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1938650323 5.2753358801
2 0.2685566638 7.3077985614
3 0.2997771801 8.1573520249
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.869550561178613
@@ 3 2 -105.794858929705100
@@ 3 3 -105.763638413434549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7249 %
Double Excitation Contribution : 13.2751 %
||T1||/||T2|| : 2.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.744594 |
| 3 1 | 2 2 | 33 | | 0.524146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095746 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.123495 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.163921 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.138312 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.087091 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.085982 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.114771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.186252
Printed all double excitations greater than 0.072870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7043 %
Double Excitation Contribution : 13.2957 %
||T1||/||T2|| : 2.5537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.534830 |
| 3 1 | 2 2 | 33 | | 0.691331 |
| 3 1 | 4 2 | 35 | | -0.270171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.128248 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078762 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.088622 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.116095 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.099092 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.112213 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.152268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.186230
Printed all double excitations greater than 0.072926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3838 %
Double Excitation Contribution : 12.6162 %
||T1||/||T2|| : 2.6318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.902825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.141755 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.187239 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.160118 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.104806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.186959
Printed all double excitations greater than 0.071039
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193872 5.275516
2 0.268564 7.308006
3 0.299784 8.157544
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.763631364073404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7333 %
Double Excitation Contribution : 13.2667 %
||T1||/||T2|| : 2.5569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.744635 |
| 3 1 | 2 2 | 33 | | 0.524167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095726 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.123433 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.163848 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.138275 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.087080 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.085944 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.114737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.186261
Printed all double excitations greater than 0.072847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7127 %
Double Excitation Contribution : 13.2873 %
||T1||/||T2|| : 2.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.534862 |
| 3 1 | 2 2 | 33 | | 0.691363 |
| 3 1 | 4 2 | 35 | | -0.270170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.128218 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078753 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.088568 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.116048 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.099056 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.112164 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.152219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.186239
Printed all double excitations greater than 0.072903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3911 %
Double Excitation Contribution : 12.6089 %
||T1||/||T2|| : 2.6327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.902859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.141694 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.187172 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.160078 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.104795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.186966
Printed all double excitations greater than 0.071018
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193925 5.276963
2 0.268614 7.309362
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.794801483485216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8513 %
Double Excitation Contribution : 13.1487 %
||T1||/||T2|| : 2.5701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.745192 |
| 3 1 | 2 2 | 33 | | 0.524473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.095337 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.122611 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.162842 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.137590 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.086895 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.085471 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.114162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.186388
Printed all double excitations greater than 0.072522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8294 %
Double Excitation Contribution : 13.1706 %
||T1||/||T2|| : 2.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.535245 |
| 3 1 | 2 2 | 33 | | 0.691848 |
| 3 1 | 4 2 | 35 | | -0.270268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.127708 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.078618 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.087918 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.115221 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.098493 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.111516 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.151454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.186365
Printed all double excitations greater than 0.072583
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194051 5.280408
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194051 5.280399
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.869364477366020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1126 %
Double Excitation Contribution : 12.8874 %
||T1||/||T2|| : 2.5999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.746463 |
| 3 1 | 2 2 | 33 | | 0.525079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.094439 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.120819 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.160630 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.136078 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.086472 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.084411 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.112866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.186668
Printed all double excitations greater than 0.071798
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.300395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1918114574 5.2194552634
2 0.2666946527 7.2571306601
3 0.2986127811 8.1256671167
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.871604136117057
@@ 3 2 -105.796720940873257
@@ 3 3 -105.764802812418381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2486 %
Double Excitation Contribution (+/-): 0.2795 % / 3.4719 %
||T1||/||T2|| : 5.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.767600 |
| 3 1 | 2 2 | 33 | | 0.566270 |
| 3 1 | 4 2 | 35 | | -0.201028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049941 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.062478 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.083084 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.070512 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.044810 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.043619 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.058584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1856 %
Double Excitation Contribution (+/-): 0.2933 % / 3.5210 %
||T1||/||T2|| : 5.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.582629 |
| 3 1 | 2 2 | 33 | | 0.708110 |
| 3 1 | 4 2 | 35 | | -0.299000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062899 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.040094 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.048917 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.064922 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.055100 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.055858 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.073946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3388 %
Double Excitation Contribution (+/-): 0.2902 % / 3.3710 %
||T1||/||T2|| : 5.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.947688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.073527 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.097265 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082850 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.054215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038268
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191800 5.219150
2 0.266683 7.256821
3 0.298602 8.125381
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.764813342351417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2486 %
Double Excitation Contribution (+/-): 0.2795 % / 3.4719 %
||T1||/||T2|| : 5.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.767612 |
| 3 1 | 2 2 | 33 | | 0.566256 |
| 3 1 | 4 2 | 35 | | -0.201023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049940 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.062479 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.083085 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.070513 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.044810 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.043618 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.058583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196213
Printed all double excitations greater than 0.038737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1856 %
Double Excitation Contribution (+/-): 0.2933 % / 3.5210 %
||T1||/||T2|| : 5.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.582611 |
| 3 1 | 2 2 | 33 | | 0.708121 |
| 3 1 | 4 2 | 35 | | -0.299004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062900 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.040094 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.048915 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.064920 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.055098 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.055859 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.073947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3388 %
Double Excitation Contribution (+/-): 0.2902 % / 3.3710 %
||T1||/||T2|| : 5.1297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.947688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.073527 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.097265 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.082850 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.054215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038268
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191849 5.220472
2 0.266737 7.258294
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.796678173427580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2901 %
Double Excitation Contribution (+/-): 0.2770 % / 3.4329 %
||T1||/||T2|| : 5.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.767710 |
| 3 1 | 2 2 | 33 | | 0.566453 |
| 3 1 | 4 2 | 35 | | -0.201114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049689 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.061960 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.082455 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.070087 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.044678 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.043292 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.058197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2265 %
Double Excitation Contribution (+/-): 0.2905 % / 3.4830 %
||T1||/||T2|| : 5.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.582919 |
| 3 1 | 2 2 | 33 | | 0.708148 |
| 3 1 | 4 2 | 35 | | -0.298987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.062565 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.039995 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.048517 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.064441 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.054772 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.055468 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.073456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038851
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191926 5.222585
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.871489119192972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3750 %
Double Excitation Contribution (+/-): 0.2720 % / 3.3530 %
||T1||/||T2|| : 5.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.768071 |
| 3 1 | 2 2 | 33 | | 0.566658 |
| 3 1 | 4 2 | 35 | | -0.201216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.049152 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.060908 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.081171 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.069211 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.044401 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.042612 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.057382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038079
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.574700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2956238474 8.0443340935
2 0.5403357433 14.7032835120
3 0.5597491062 15.2315479887
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.767791746114980
@@ 4 2 -105.523079850275906
@@ 4 3 -105.503666487373351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0098 %
Double Excitation Contribution : 13.9902 %
||T1||/||T2|| : 2.4795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.912103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.156320 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.206700 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.173130 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.107484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.185483
Printed all double excitations greater than 0.074807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8773 %
Double Excitation Contribution : 12.1227 %
||T1||/||T2|| : 2.6924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.833509 |
| 4 1 | 3 2 | 19 | | -0.372798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.125745 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.167293 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.141603 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.089584 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | -0.069817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.187486
Printed all double excitations greater than 0.069635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5005 %
Double Excitation Contribution : 15.4995 %
||T1||/||T2|| : 2.3349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.520789 |
| 2 3 | 2 1 | 65 | | -0.358184 |
| 3 2 | 1 1 | 33 | | -0.520782 |
| 3 2 | 2 1 | 34 | | -0.358189 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.098663 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.127814 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.101549 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.080866 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.098665 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.127815 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.101550 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.080865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.183848
Printed all double excitations greater than 0.078739
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295656 8.045208
2 0.540354 14.703790
3 0.560036 15.239361
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295655 8.045175
2 0.540354 14.703773
3 0.560032 15.239254
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.503383292963449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0893 %
Double Excitation Contribution : 13.9107 %
||T1||/||T2|| : 2.4877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.912524 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.155690 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.205944 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.172626 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.107349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.185569
Printed all double excitations greater than 0.074594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9260 %
Double Excitation Contribution : 12.0740 %
||T1||/||T2|| : 2.6986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.833723 |
| 4 1 | 3 2 | 19 | | -0.372897 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.125403 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.166889 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.141345 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.089511 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | -0.069654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.187538
Printed all double excitations greater than 0.069495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6856 %
Double Excitation Contribution : 15.3144 %
||T1||/||T2|| : 2.3515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.521162 |
| 2 3 | 2 1 | 65 | | -0.358718 |
| 3 2 | 1 1 | 33 | | -0.521159 |
| 3 2 | 2 1 | 34 | | -0.358718 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.097606 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.126580 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.100805 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.080266 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.097607 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.126581 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.100806 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.080266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.184050
Printed all double excitations greater than 0.078267
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295698 8.046351
2 0.540378 14.704442
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.523037279663285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1896 %
Double Excitation Contribution : 13.8104 %
||T1||/||T2|| : 2.4982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.913054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.154883 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.204986 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.171995 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.107183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.185677
Printed all double excitations greater than 0.074325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9878 %
Double Excitation Contribution : 12.0122 %
||T1||/||T2|| : 2.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.833991 |
| 4 1 | 3 2 | 19 | | -0.373022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.124972 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.166380 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.141015 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | 20983 | 0.089411 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | -0.069445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.187604
Printed all double excitations greater than 0.069317
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296122 8.057899
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296121 8.057871
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.767294255648054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2194 %
Double Excitation Contribution : 12.7806 %
||T1||/||T2|| : 2.6123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.918498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.146546 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.194977 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.165275 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.105302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.186783
Printed all double excitations greater than 0.071500
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.573677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2959485776 8.0531704511
2 0.5411260664 14.7247892990
3 0.5576501870 15.1744334945
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.767467015941321
@@ 4 2 -105.522289527122226
@@ 4 3 -105.505765406480776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7947 %
Double Excitation Contribution (+/-): 0.3298 % / 3.8755 %
||T1||/||T2|| : 4.7728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.962832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.082330 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.108869 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.091262 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.056716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195750
Printed all double excitations greater than 0.041014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4594 %
Double Excitation Contribution (+/-): 0.2763 % / 3.2643 %
||T1||/||T2|| : 5.2195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.873703 |
| 4 1 | 3 2 | 19 | | -0.390583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.065813 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.087275 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.073514 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | -0.046750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196427
Printed all double excitations greater than 0.037633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8505 %
Double Excitation Contribution (+/-): 3.0083 % / 4.1413 %
||T1||/||T2|| : 3.6037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.534167 |
| 2 3 | 2 1 | 65 | | -0.384932 |
| 3 2 | 1 1 | 33 | | -0.534355 |
| 3 2 | 2 1 | 34 | | -0.385040 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.062478 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.065680 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.062455 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.065657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.192718
Printed all double excitations greater than 0.053477
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295977 8.053954
2 0.541139 14.725139
3 0.557945 15.182460
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295980 8.054017
2 0.541141 14.725183
3 0.557949 15.182558
Converged root to diff. -0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.505466826976374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8228 %
Double Excitation Contribution (+/-): 0.3276 % / 3.8495 %
||T1||/||T2|| : 4.7895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.962970 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.081928 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.108408 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.090975 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.056633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195778
Printed all double excitations greater than 0.040876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4758 %
Double Excitation Contribution (+/-): 0.2750 % / 3.2492 %
||T1||/||T2|| : 5.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.873761 |
| 4 1 | 3 2 | 19 | | -0.390627 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.065605 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.087031 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.073353 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | -0.046700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9727 %
Double Excitation Contribution (+/-): 2.9431 % / 4.0842 %
||T1||/||T2|| : 3.6373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.534210 |
| 2 3 | 2 1 | 65 | | -0.385437 |
| 3 2 | 1 1 | 33 | | -0.534375 |
| 3 2 | 2 1 | 34 | | -0.385547 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.061619 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.064964 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.061600 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.064944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053018
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296012 8.054892
2 0.541159 14.725683
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.522256689868968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8521 %
Double Excitation Contribution (+/-): 0.3256 % / 3.8223 %
||T1||/||T2|| : 4.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.963114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.081521 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.107922 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.090657 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.056539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195808
Printed all double excitations greater than 0.040733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4932 %
Double Excitation Contribution (+/-): 0.2738 % / 3.2330 %
||T1||/||T2|| : 5.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.873821 |
| 4 1 | 3 2 | 19 | | -0.390652 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.065389 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.086769 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.073175 |
| 4 1 1 1 | 3 33 2 1 | 19 33 | (-) 20983 | -0.046644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037453
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296411 8.065761
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296414 8.065829
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.767001826286972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2014 %
Double Excitation Contribution (+/-): 0.3018 % / 3.4967 %
||T1||/||T2|| : 5.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.964842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.076615 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.101984 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.086674 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.055311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038980
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.7585827803
Total MP2 energy: -106.0571316114
Total CC2 energy: -106.0627748964
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1455759 | 3.96132 | 31950.226 | 90.36 |
| ^1A1 | 2 | 0.1833570 | 4.98940 | 40242.202 | 89.60 |
| ^1A1 | 3 | 0.2188317 | 5.95471 | 48028.014 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1036620 | 2.82079 | 22751.185 | 98.95 |
| ^3A1 | 2 | 0.1818226 | 4.94764 | 39905.446 | 97.23 |
| ^3A1 | 3 | 0.2127088 | 5.78810 | 46684.193 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1796696 | 4.88906 | 39432.922 | 89.47 |
| ^1B1 | 2 | 0.2512889 | 6.83792 | 55151.536 | 89.05 |
| ^1B1 | 3 | 0.2861603 | 7.78682 | 62804.915 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1797827 | 4.89213 | 39457.731 | 97.09 |
| ^3B1 | 2 | 0.2505172 | 6.81692 | 54982.172 | 96.87 |
| ^3B1 | 3 | 0.2866768 | 7.80087 | 62918.276 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1796696 | 4.88906 | 39432.922 | 89.47 |
| ^1B2 | 2 | 0.2512889 | 6.83792 | 55151.536 | 89.05 |
| ^1B2 | 3 | 0.2861603 | 7.78682 | 62804.915 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1797827 | 4.89213 | 39457.731 | 97.09 |
| ^3B2 | 2 | 0.2505172 | 6.81692 | 54982.172 | 96.87 |
| ^3B2 | 3 | 0.2866768 | 7.80087 | 62918.276 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2818019 | 7.66822 | 61848.372 | 90.02 |
| ^1A2 | 2 | 0.5251286 | 14.28948 | 115252.398 | 88.99 |
| ^1A2 | 3 | 0.5263945 | 14.32392 | 115530.246 | 89.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2833190 | 7.70950 | 62181.325 | 97.04 |
| ^3A2 | 2 | 0.5241547 | 14.26298 | 115038.660 | 95.26 |
| ^3A2 | 3 | 0.5265588 | 14.32839 | 115566.305 | 95.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.9171989559
2 ^1A1 -105.8794179291
3 ^1A1 -105.8439431594
1 ^3A1 -105.9591128679
2 ^3A1 -105.8809523051
3 ^3A1 -105.8500660590
1 ^1B1 -105.8831052836
2 ^1B1 -105.8114860042
3 ^1B1 -105.7766146448
1 ^3B1 -105.8829922433
2 ^3B1 -105.8122576838
3 ^3B1 -105.7760981354
1 ^1B2 -105.8831052836
2 ^1B2 -105.8114860042
3 ^1B2 -105.7766146448
1 ^3B2 -105.8829922433
2 ^3B2 -105.8122576838
3 ^3B2 -105.7760981354
1 ^1A2 -105.7809729779
2 ^1A2 -105.5376463294
3 ^1A2 -105.5363803568
1 ^3A2 -105.7794559314
2 ^3A2 -105.5386201893
3 ^3A2 -105.5362160623
Total SCF energy: -105.7585827803
Total RSTAR energy: -106.0627748964
Total CCSD energy: -106.0522614850
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1529161 | 4.16106 | 33561.207 | 90.66 |
| ^1A1 | 2 | 0.2019543 | 5.49546 | 44323.839 | 92.21 |
| ^1A1 | 3 | 0.2393670 | 6.51351 | 52534.976 | 93.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1019149 | 2.77325 | 22367.737 | 99.14 |
| ^3A1 | 2 | 0.1951416 | 5.31007 | 42828.628 | 98.02 |
| ^3A1 | 3 | 0.2343812 | 6.37784 | 51440.731 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1966550 | 5.35125 | 43160.784 | 92.20 |
| ^1B1 | 2 | 0.2712403 | 7.38082 | 59530.372 | 92.17 |
| ^1B1 | 3 | 0.3022581 | 8.22486 | 66337.987 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1934459 | 5.26393 | 42456.466 | 97.92 |
| ^3B1 | 2 | 0.2685466 | 7.30753 | 58939.175 | 97.86 |
| ^3B1 | 3 | 0.3003955 | 8.17418 | 65929.189 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1966550 | 5.35125 | 43160.784 | 92.20 |
| ^1B2 | 2 | 0.2712403 | 7.38082 | 59530.372 | 92.17 |
| ^1B2 | 3 | 0.3022581 | 8.22486 | 66337.987 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1934459 | 5.26393 | 42456.466 | 97.92 |
| ^3B2 | 2 | 0.2685466 | 7.30753 | 58939.175 | 97.86 |
| ^3B2 | 3 | 0.3003955 | 8.17418 | 65929.189 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2984604 | 8.12152 | 65504.478 | 92.42 |
| ^1A2 | 2 | 0.5426424 | 14.76605 | 119096.236 | 92.76 |
| ^1A2 | 3 | 0.5747003 | 15.63839 | 126132.126 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2984032 | 8.11996 | 65491.929 | 97.84 |
| ^3A2 | 2 | 0.5429456 | 14.77430 | 119162.778 | 97.98 |
| ^3A2 | 3 | 0.5736767 | 15.61054 | 125907.489 | 97.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.8993453752
2 ^1A1 -105.8503072151
3 ^1A1 -105.8128945190
1 ^3A1 -105.9503465739
2 ^3A1 -105.8571198961
3 ^3A1 -105.8178802684
1 ^1B1 -105.8556064820
2 ^1B1 -105.7810211506
3 ^1B1 -105.7500033739
1 ^3B1 -105.8588155925
2 ^3B1 -105.7837148410
3 ^3B1 -105.7518659931
1 ^1B2 -105.8556064820
2 ^1B2 -105.7810211506
3 ^1B2 -105.7500033739
1 ^3B2 -105.8588155925
2 ^3B2 -105.7837148410
3 ^3B2 -105.7518659931
1 ^1A2 -105.7538011221
2 ^1A2 -105.5096190996
3 ^1A2 -105.4775612268
1 ^3A2 -105.7538582961
2 ^3A2 -105.5093159134
3 ^3A2 -105.4785847483
Total SCF energy: -105.7585827803
Total RSTAR energy: -106.0522614850
Total CC3 energy: -106.0634155935
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1470835 | 4.00235 | 32281.105 | 85.23 |
| ^1A1 | 2 | 0.1988685 | 5.41149 | 43646.591 | 87.03 |
| ^1A1 | 3 | 0.2368244 | 6.44432 | 51976.937 | 89.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1054955 | 2.87068 | 23153.579 | 98.86 |
| ^3A1 | 2 | 0.1941970 | 5.28437 | 42621.325 | 96.55 |
| ^3A1 | 3 | 0.2321775 | 6.31787 | 50957.070 | 96.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1940511 | 5.28040 | 42589.297 | 87.11 |
| ^1B1 | 2 | 0.2686141 | 7.30936 | 58953.982 | 86.83 |
| ^1B1 | 3 | 0.2997842 | 8.15754 | 65795.033 | 87.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1919265 | 5.22259 | 42122.992 | 96.38 |
| ^3B1 | 2 | 0.2667374 | 7.25829 | 58542.096 | 96.23 |
| ^3B1 | 3 | 0.2986023 | 8.12538 | 65535.618 | 96.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1940511 | 5.28040 | 42589.297 | 87.11 |
| ^1B2 | 2 | 0.2686141 | 7.30936 | 58953.982 | 86.83 |
| ^1B2 | 3 | 0.2997842 | 8.15754 | 65795.033 | 87.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1919265 | 5.22259 | 42122.992 | 96.38 |
| ^3B2 | 2 | 0.2667374 | 7.25829 | 58542.096 | 96.23 |
| ^3B2 | 3 | 0.2986023 | 8.12538 | 65535.618 | 96.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2961213 | 8.05787 | 64991.121 | 87.22 |
| ^1A2 | 2 | 0.5403783 | 14.70444 | 118599.330 | 87.99 |
| ^1A2 | 3 | 0.5600323 | 15.23925 | 122912.882 | 84.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2964138 | 8.06583 | 65055.302 | 96.20 |
| ^3A2 | 2 | 0.5411589 | 14.72568 | 118770.650 | 96.49 |
| ^3A2 | 3 | 0.5579488 | 15.18256 | 122455.599 | 92.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.9163320575
2 ^1A1 -105.8645470921
3 ^1A1 -105.8265912418
1 ^3A1 -105.9579201226
2 ^3A1 -105.8692185475
3 ^3A1 -105.8312380951
1 ^1B1 -105.8693644774
2 ^1B1 -105.7948014835
3 ^1B1 -105.7636313641
1 ^3B1 -105.8714891192
2 ^3B1 -105.7966781734
3 ^3B1 -105.7648133424
1 ^1B2 -105.8693644774
2 ^1B2 -105.7948014835
3 ^1B2 -105.7636313641
1 ^3B2 -105.8714891192
2 ^3B2 -105.7966781734
3 ^3B2 -105.7648133424
1 ^1A2 -105.7672942556
2 ^1A2 -105.5230372797
3 ^1A2 -105.5033832930
1 ^3A2 -105.7670018263
2 ^3A2 -105.5222566899
3 ^3A2 -105.5054668270
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 25980.581 6546.811
Date and time (Linux) : Wed Jan 22 22:52:14 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 13 minutes 8 seconds
Total wall time used in DALTON: 1 hour 49 minutes 9 seconds
Date and time (Linux) : Wed Jan 22 22:52:14 2020
Host name : nazare087.cluster
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